(2S,5S,8S,11S,14S,20S,26S,29S)-29-AMINO-20-(2-AMINO-2-OXOETHYL)-8,11-BIS(4-AMINOBUTYL)-2,5,14-TRIS(3-GUANIDINOPROPYL)-26-(4-HYDROXYBENZYL)-23,23-DIMETHYL-4,7,10,13,16,19,22,25,28-NONAOXO-3,6,9,12,15,18,21,24,27-NONAAZADOTRIACONTANE-1,32-DIOIC ACID

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key SNBJVDQZIGEWIJ-QSVFAHTRSA-N
Smiles CC(C)(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChI
InChI=1S/C54H94N22O15/c1-54(2,76-48(88)37(26-29-15-17-30(77)18-16-29)74-42(82)31(57)19-20-41(80)81)50(91)75-38(27-39(58)78)43(83)68-28-40(79)69-32(12-7-23-65-51(59)60)44(84)70-33(10-3-5-21-55)45(85)71-34(11-4-6-22-56)46(86)72-35(13-8-24-66-52(61)62)47(87)73-36(49(89)90)14-9-25-67-53(63)64/h15-18,31-38,77H,3-14,19-28,55-57H2,1-2H3,(H2,58,78)(H,68,83)(H,69,79)(H,70,84)(H,71,85)(H,72,86)(H,73,87)(H,74,82)(H,75,91)(H,76,88)(H,80,81)(H,89,90)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t31-,32-,33-,34-,35-,36-,37-,38-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C54H94N22O15
Molecular Weight 1291.46

Cross References

Resources Reference
ChEMBL CHEMBL2296606
PubChem 76309478
CONTENTS